5-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,7-dione

Details

• Internal ID: 2f52266e-baa9-40c5-988e-feeeade06f4c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 5-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,7-dione
• SMILES (Canonical): CC1C2CC(C(=C)C(=O)CCC(=CC2OC1=O)C)O
• SMILES (Isomeric): CC1C2CC(C(=C)C(=O)CCC(=CC2OC1=O)C)O
• InChI: InChI=1S/C15H20O4/c1-8-4-5-12(16)10(3)13(17)7-11-9(2)15(18)19-14(11)6-8/h6,9,11,13-14,17H,3-5,7H2,1-2H3
• InChI Key: TWDWHZLPWNJPES-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.52%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	88.98%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.38%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.77%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.92%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.33%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.10%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.73%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.58%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.25%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.18%	96.09%

Plants that contains it

• Seriphidium fragrans

Cross-Links

• PubChem: 162919971
• LOTUS: LTS0044449
• wikiData: Q105265754